GENERAL INFO

Title: 000218851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17IN2OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1060.71700409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3337 1.8683 1.4594 2.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5411 -118.8491 -130.4685 -3.1492 -15.0710 -1.8262

JOB |

Energies

Energy Value Units
SCF Done: -1060.71687716 Eh
Zero-point correction 0.273155 Eh
Thermal correction to Energy 0.291094 Eh
Thermal correction to Enthalpy 0.292038 Eh
Thermal correction to Gibbs Free Energy 0.221101 Eh
Sum of electronic and zero-point Energies -1060.443722 Eh
Sum of electronic and thermal Energies -1060.425783 Eh
Sum of electronic and thermal Enthalpies -1060.424839 Eh
Sum of electronic and thermal Free Energies -1060.495776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3438 1.5931 -1.7540 2.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4237 -118.3995 -129.2774 3.7067 -17.9158 0.1111

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